4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

C47H57F2N5O2Si — CID 177267501

About 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (PubChem CID 177267501) has the molecular formula C47H57F2N5O2Si and a molecular weight of 792.10 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• PubChem CID: 177267501
• Molecular Formula: C47H57F2N5O2Si
• Molecular Weight: 792.10 g/mol
• Exact Mass: 791.44
• IUPAC Name: 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@H](F)[C@H]32)c2cnc(-c3cc(O)cc4ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(C)c2n1)[C@]12CC(=C)CN1CCC21CC1
• InChI: InChI=1S/C47H57F2N5O2Si/c1-27(2)57(28(3)4,29(5)6)20-14-34-38(48)13-12-32-21-33(55)22-36(39(32)34)41-31(8)42-37(24-50-41)44(54-18-10-9-11-35-40(49)43(35)54)52-45(51-42)56-26-47-23-30(7)25-53(47)19-17-46(47)15-16-46/h12-13,21-22,24,27-29,35,40,43,55H,7,9-11,15-19,23,25-26H2,1-6,8H3/t35-,40-,43-,47-/m0/s1/i26D2
• InChIKey: YSEKWUSLRYTONM-CXFHHYFMSA-N
• XLogP: 10.46
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.10
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The IUPAC name of 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (CID 177267501) is 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The canonical SMILES for 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is [2H]C([2H])(Oc1nc(N2CCCC[C@H]3[C@H](F)[C@H]32)c2cnc(-c3cc(O)cc4ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(C)c2n1)[C@]12CC(=C)CN1CCC21CC1.

What is the InChIKey of 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The InChIKey is YSEKWUSLRYTONM-CXFHHYFMSA-N. The full InChI is InChI=1S/C47H57F2N5O2Si/c1-27(2)57(28(3)4,29(5)6)20-14-34-38(48)13-12-32-21-33(55)22-36(39(32)34)41-31(8)42-37(24-50-41)44(54-18-10-9-11-35-40(49)43(35)54)52-45(51-42)56-26-47-23-30(7)25-53(47)19-17-46(47)15-16-46/h12-13,21-22,24,27-29,35,40,43,55H,7,9-11,15-19,23,25-26H2,1-6,8H3/t35-,40-,43-,47-/m0/s1/i26D2.

What are the key properties of 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol has a molecular weight of 792.10 g/mol, XLogP of 10.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is sourced from PubChem (CID 177267501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).